4-acetamido-N-[4-methoxy-2-(2-methylpropanamido)phenyl]butanamide

• ChemBase ID: 583923
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N(C(=O)C(C)C)c1c(NC(=O)CCCNC(=O)C)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)CCCNC(=O)C
• InChI: InChI=1S/C17H25N3O4/c1-11(2)17(23)20-15-10-13(24-4)7-8-14(15)19-16(22)6-5-9-18-12(3)21/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,21)(H,19,22)(H,20,23)
• InChIKey: MJCGVULVCDWVDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-N-[4-methoxy-2-(2-methylpropanamido)phenyl]butanamide
• IUPAC Traditional name: 4-acetamido-N-[4-methoxy-2-(2-methylpropanamido)phenyl]butanamide
• Synonyms: 4-(acetylamino)-N-[2-(isobutyrylamino)-4-methoxyphenyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.49643
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.954908
• LogD (pH = 7.4): 0.9549048
• Log P: 0.95490813
• Molar Refractivity: 93.7065 cm^3
• Polarizability: 34.897846 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.53
• LOG S: -2.1
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 8